[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

C17H15ClN2O7S — CID 2620157

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O7S/c1-10(16(21)19-13-5-3-4-12(18)9-13)27-17(22)11-6-7-15(28(2,25)26)14(8-11)20(23)24/h3-10H,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyLYTGANUBOGCFNL-JTQLQIEISA-N
MW426.83 g/mol
LogP2.84
Rot. Bonds6

About [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2620157) has the molecular formula C17H15ClN2O7S and a molecular weight of 426.83 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2620157
Molecular FormulaC17H15ClN2O7S
Molecular Weight426.83 g/mol
Exact Mass426.03
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O7S/c1-10(16(21)19-13-5-3-4-12(18)9-13)27-17(22)11-6-7-15(28(2,25)26)14(8-11)20(23)24/h3-10H,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyLYTGANUBOGCFNL-JTQLQIEISA-N
XLogP2.84
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 46629569
[(2R)-1-[4-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2651963
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2651964
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080711
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 30826417
[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620370
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473790
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473861
[1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 43031763
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320498
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781535

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (CID 2620157) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is C[C@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is LYTGANUBOGCFNL-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15ClN2O7S/c1-10(16(21)19-13-5-3-4-12(18)9-13)27-17(22)11-6-7-15(28(2,25)26)14(8-11)20(23)24/h3-10H,1-2H3,(H,19,21)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 426.83 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2620157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).